ethyl 3-bromo-4-fluorobenzoate

C9H8BrFO2 — CID 24770261

IUPACethyl 3-bromo-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
InChIKeyFDVAAQDTTZNHKG-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.76
Rot. Bonds2

About ethyl 3-bromo-4-fluorobenzoate

ethyl 3-bromo-4-fluorobenzoate (PubChem CID 24770261) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is ethyl 3-bromo-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-fluorobenzoate
PubChem CID24770261
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Nameethyl 3-bromo-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
InChIKeyFDVAAQDTTZNHKG-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-bromo-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-fluorobenzoate?
The IUPAC name of ethyl 3-bromo-4-fluorobenzoate (CID 24770261) is ethyl 3-bromo-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-bromo-4-fluorobenzoate?
The canonical SMILES for ethyl 3-bromo-4-fluorobenzoate is CCOC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-fluorobenzoate?
The InChIKey is FDVAAQDTTZNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-bromo-4-fluorobenzoate?
ethyl 3-bromo-4-fluorobenzoate has a molecular weight of 247.06 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-fluorobenzoate is sourced from PubChem (CID 24770261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).